# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/79d5b36b-a056-411e-a08d-19687820891e/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for ZnPb2F6 / P4_2/ncm (138) / materials id 20006](https://mdr.nims.go.jp/datasets/cd411e55-d352-4bc1-8f6a-73aa9275ad66) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4_2/ncm" number: 138 Hall_symbol: "P 4n 2ab -1n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.640251880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.640251880000000, 0.000000000000000 ] # b - 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symbol: F # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 93 - symbol: Zn # 97 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 98 coordinates: [ 0.875000000000000, 0.125000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 99 coordinates: [ 0.375000000000000, 0.625000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 100 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 101 coordinates: [ 0.125000000000000, 0.125000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 102 coordinates: [ 0.625000000000000, 0.125000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 103 coordinates: [ 0.125000000000000, 0.625000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 104 coordinates: [ 0.625000000000000, 0.625000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 101 - 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